4-methyl-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 625764
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12(2)11-23-17-20-19-15(21(17)4)9-10-18-16(22)14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,18,22)
• InChIKey: DOHYZSOPFCFNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methyl-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1933253
• LogD (pH = 7.4): 3.1933818
• Log P: 3.1933825
• 摩尔折射率: 97.8066 cm^3
• 极化性: 36.33457 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6